Thursday, August 27, 2009

Levy constrained search in VMC?

The Levy constrained search formalism is a useful way to reason about density functional theory. It finds the minimum energy using two nested searches. The inner search seeks the minimum energy wavefunction for a particular density. The outer search seeks the density with the minimum energy.

This could be directly implemented using VMC. The main ingredient is energy minimization subject to a density constraint. Has anyone done this?

It wouldn't be very efficient compared to optimizing the VMC energy directly, but it would make an interesting connection between the methods.